Hi,
On 08/31/2010 12:53 PM, Christian Mücksch wrote:
Dear all,
I am using Gromacs-4.5-beta4 and compiled the GPU-Version. So far only
Amber-FF are working in the GPU-version.
Gromacs-GPU supports only AMBER and CHARMM forcefields. By default,
pdb2gmx enables the -cmap option, and cmap dihedrals are not supported.
If you want to use CHARMM, then run as:
$ pdb2gmx -f protein.pdb -nocmap.
(If you use AMBER then -nocmap is not needed of course)
OPLS and Gromos use specific combination rules for nonbonded potential
parameters and are not supported.
When I want to use the GBSA implicit water-model I have to use cut-off
for the electrostatic interactions due to this error-message:
This was a bug and I fixed it for the final release. Thank you for
reporting!
Rossen
ERROR 1 [file PR.mdp]:
With GBSA, coulombtype must be equal to Cut-off
Now, my problem is that the GPU-version does not accept cut-off for
the electrostatic interactions since only options like
Reaction-Field, Ewald, PME and No-cutoff are supported so I get the
following error:
-------------------------------------------------------
Program mdrun-gpu_beta, VERSION 4.5-beta4
Source code file: ../gromacs-4.5-beta4/src/kernel/openmm_wrapper.cpp,
line: 1038
Fatal error:
Internal error: you should not see this message, it means that
theelectrosatics option check failed. Please report this error!
For more information and tips for troubleshooting, please check the
GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------
Will there be an update allowing to use implicit-water with
reaction-field on the GPU? Will it be possible to use other ff like
OPLSAA on the GPU?
Kind regards,
Christian Muecksch
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